Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 5 results

Search term: CXVGRMOIFTUTMT (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
3669188

Double-bond stereo

0 of 14 defined stereocentres - 0/14 defined
InChI=1/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3
C53H78N2O12935.1926199999982100
4593544

Double-bond stereo

14 of 14 defined stereocentres - 14/14 defined
InChI=1/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24-,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49+,53+/m0/s1
C53H78N2O12935.19262200
28526083

Double-bond stereo

13 of 14 defined stereocentres - 13/14 defined
InChI=1/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24-,33-26+/t32-,34+,35+,36-,37+,41-,42-,44+,45+,46-,47-,48+,49?,53+/m0/s1
C53H78N2O12935.19262200
65323067

Double-bond stereo

13 of 14 defined stereocentres - 13/14 defined
InChI=1/C53H78N2O12/c1-11-37-24-31(3)23-32(4)25-46(63-9)49-47(64-10)27-34(6)53(61,67-49)50(58)51(59)55-21-14-13-15-41(55)52(60)66-48(35(7)42(56)30-43(37)57)33(5)26-36-16-19-44(45(28-36)62-8)65-39-17-18-40-38(29-39)20-22-54(40)12-2/h17-18,20,22,24,26,29,32,34-37,41-42,44-49,56,61H,11-16,19,21,23,25,27-28,30H2,1-10H3/b31-24+,33-26+/t32?,34-,35-,36+,37-,41+,42+,44-,45-,46+,47+,48-,49-,53-/m1/s1
C53H78N2O12935.19261100

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